2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide

C11H21ClN2O2 — CID 63837506

IUPAC2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide
SMILESCCC(CC)C(C)NC(=O)NC(=O)C(C)Cl
InChIInChI=1S/C11H21ClN2O2/c1-5-9(6-2)8(4)13-11(16)14-10(15)7(3)12/h7-9H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyNYEQUQIXDITZGQ-UHFFFAOYSA-N
MW248.75 g/mol
LogP2.26
Rot. Bonds5

About 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide

2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide (PubChem CID 63837506) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide
PubChem CID63837506
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Name2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide
SMILESCCC(CC)C(C)NC(=O)NC(=O)C(C)Cl
InChIInChI=1S/C11H21ClN2O2/c1-5-9(6-2)8(4)13-11(16)14-10(15)7(3)12/h7-9H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyNYEQUQIXDITZGQ-UHFFFAOYSA-N
XLogP2.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate
CID 61498837
4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 77009574
(2R)-N-[(2S)-butan-2-yl]-2-chloropropanamide
CID 14711535
5-(3-ethylpentan-2-ylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 63838896
(2S)-2-amino-N-(3-ethylpentan-2-yl)butanamide
CID 79023204
2-(3-ethylpentan-2-ylamino)-2-oxoacetic acid
CID 63836816
2-chloro-N-[[2-(ethylamino)-2-oxoethyl]carbamoyl]propanamide
CID 43566494
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166964
N-(3-ethylpentan-2-yl)-3-oxobutanamide
CID 63836375
N-(3-ethylpentan-2-yl)-2-propan-2-yloxyacetamide
CID 112690212
3-(3-ethylpentan-2-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide?
The IUPAC name of 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide (CID 63837506) is 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide.
What is the SMILES notation for 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide?
The canonical SMILES for 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide is CCC(CC)C(C)NC(=O)NC(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide?
The InChIKey is NYEQUQIXDITZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O2/c1-5-9(6-2)8(4)13-11(16)14-10(15)7(3)12/h7-9H,5-6H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide?
2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide has a molecular weight of 248.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide is sourced from PubChem (CID 63837506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).